NPs Basic Information
|
Name |
4-Methylpentadecane
|
| Molecular Formula | C16H34 | |
| IUPAC Name* |
4-methylpentadecane
|
|
| SMILES |
CCCCCCCCCCCC(C)CCC
|
|
| InChI |
InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-15H2,1-3H3
|
|
| InChIKey |
ODDVOCXSLXTIIU-UHFFFAOYSA-N
|
|
| Synonyms |
4-METHYLPENTADECANE; Pentadecane, 4-methyl-; 2801-87-8; 4-Methylpentadecan; 4-methyl-pentadecane; CHEBI:88650; DTXSID90950702; Q27160536
|
|
| CAS | 2801-87-8 | |
| PubChem CID | 17751 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 226.44 | ALogp: | 8.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.341 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00000851 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.645 |
| 30% Bioavailability (F30%): | 0.995 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.194 | Plasma Protein Binding (PPB): | 98.40% |
| Volume Distribution (VD): | 3.514 | Fu: | 1.88% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.446 | CYP1A2-substrate: | 0.198 |
| CYP2C19-inhibitor: | 0.409 | CYP2C19-substrate: | 0.196 |
| CYP2C9-inhibitor: | 0.177 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.241 | CYP2D6-substrate: | 0.056 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.063 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.154 | Half-life (T1/2): | 0.065 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.16 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.19 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.419 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000968 |  |
0.938 | D05ATI |  |
0.484 | ||
| ENC001155 |  |
0.800 | D0Z5SM |  |
0.456 | ||
| ENC001143 |  |
0.768 | D07ILQ |  |
0.419 | ||
| ENC000803 |  |
0.755 | D05QNO |  |
0.409 | ||
| ENC000850 |  |
0.750 | D0P1RL |  |
0.398 | ||
| ENC001148 |  |
0.733 | D0O1PH |  |
0.388 | ||
| ENC000809 |  |
0.714 | D00AOJ |  |
0.383 | ||
| ENC000626 |  |
0.694 | D00FGR |  |
0.379 | ||
| ENC000272 |  |
0.681 | D0T9TJ |  |
0.375 | ||
| ENC000421 |  |
0.673 | D0Y8DP |  |
0.344 | ||